PubChemLite - 62046-87-1 (C21H27N3O7)

Structural Information

Molecular Formula

SMILES

CN1C2CC3C1C4C(C5=C([C@H](N4[C@@H]2O)CO)C(=O)C(=C(C5=O)OC)OC)N6C3OCC6

InChI

InChI=1S/C21H27N3O7/c1-22-9-6-8-13(22)15-14(23-4-5-31-21(8)23)12-11(10(7-25)24(15)20(9)28)16(26)18(29-2)19(30-3)17(12)27/h8-10,13-15,20-21,25,28H,4-7H2,1-3H3/t8?,9?,10-,13?,14?,15?,20-,21?/m1/s1

InChIKey

VLKRTIYDCRKNTE-ZNSCMWNVSA-N

Compound name

(16S,21R)-21-hydroxy-16-(hydroxymethyl)-12,13-dimethoxy-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	434.19218	201.1
[M+Na]+	456.17412	207.0
[M-H]-	432.17762	199.6
[M+NH4]+	451.21872	213.5
[M+K]+	472.14806	203.9
[M+H-H2O]+	416.18216	194.8
[M+HCOO]-	478.18310	200.7
[M+CH3COO]-	492.19875	206.8
[M+Na-2H]-	454.15957	197.1
[M]+	433.18435	204.2
[M]-	433.18545	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.19218

201.1

[M+Na]+

456.17412

207.0

[M-H]-

432.17762

199.6

[M+NH4]+

451.21872

213.5

[M+K]+

472.14806

203.9

[M+H-H2O]+

416.18216

194.8

[M+HCOO]-

478.18310

200.7

[M+CH3COO]-

492.19875

206.8

[M+Na-2H]-

454.15957

197.1

[M]+

433.18435

204.2

[M]-

433.18545

204.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

62046-87-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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